Cyber-Enabled Predictive Models for Polymer Nanocomposites: Multiresolution Simulations and Experiments

聚合物纳米复合材料的网络预测模型：多分辨率模拟和实验

• 批准号: 0826356
• 负责人: Alejandro Strachan
• 金额: $ 126.9万
• 依托单位: Purdue University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-01-01 至 2013-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0826356&HistoricalAwards=false
• 关键词: Cyber; Enabled; Predictive; Models; Polymer

CMMI 0826356Cyber-enabled predictive models for polymer nanocomposites: multiresolution simulations and experimentsPI: Alejandro Strachan, School of Materials Engineering, Purdue UniversityThis CMMI project will develop an experimentally-validated, predictive modeling framework to describe the mechanical response of polymer nanocomposites. While the framework will be applicable to a wide range of materials this effort will focus on polyimides reinforced with carbon nanotubes and graphene sheets and the fundamental phenomena that govern the mechanical properties of these materials, including: i) the role of particle functionalization on dispersion and interfacial strength; ii) changes in polymer structure and properties near the particles; and iii) nucleation and propagation of mechanisms of inelastic deformation and failure. To achieve these objectives this project will utilize multi-resolution theoretical and experimental techniques starting with electrons and atoms via ab initio and molecular dynamics simulations and atomic force microscopy and also capturing mesoscale and macroscopic phenomena via phase field micromechanical modeling and mechanical characterization experiments. This project will seek to maximize its impact and outreach to the research and educational communities by cyber-enabling the simulation tools and deploying educational content online via nanoHUB.org (developed by NSF?s Network for Computational Nanotechnology). nanoHUB enables users to run live simulations using simply a web-browser. Such a cyber-enabled, predictive tool for the simulation of polymer nanocomposites has the potential to help design next-generation materials with improved strength that will impact established industries including aerospace and automobile as well as emerging applications like micro electro-mechanical systems (MEMS). It is expected that this resource will be used by a large number of scientists and engineers in industry and national labs thus facilitating the technology transfer from academia to the end users who can transform it into products that benefit society.

CMMI 0826356聚合物纳米复合材料的CYBER启用的预测模型：多解决模拟和实验：Alejandro Strachan，Purdue University，Purdue University cmmi Project将开发一个实验性化的，预测的模型框架，以描述Polimentosiits的机械响应。尽管该框架将适用于广泛的材料，但这种工作将集中于用碳纳米管和石墨烯片加强的聚酰亚胺，以及控制这些材料机械性能的基本现象，包括：i）粒子功能在分散和界面强度方面的作用； ii）聚合物结构和颗粒附近的性质的变化； iii）非弹性变形和故障机制的成核和传播。为了实现这些目标，该项目将通过从头算和分子动力学模拟以及原子力学显微镜以及通过相位场微力学建模和机械表征实验捕获中尺度和宏观现象，利用从电子和原子开始的多分辨率理论和实验技术。该项目将寻求通过网络增强模拟工具并通过nanohub.org在线部署教育内容（由NSF的计算纳米技术网络开发），以最大程度地发挥其对研究和教育社区的影响。 NanoHub使用户可以仅使用Web-browser运行实时仿真。这种启用网络的预测工具用于模拟聚合物纳米复合材料的潜力有可能帮助设计具有改善强度的下一代材料，这将影响包括航空航天和汽车在内的已建立行业以及新兴应用以及微型电力机械系统（MEMS）。预计该资源将被工业和国家实验室的大量科学家和工程师使用，从而促进了从学术界转移到最终用户的技术转移，这些用户可以将其转变为有益于社会的产品。